Abstract

It is shown that the magnetic moments of Sc atoms can be significantly enhanced by combining them with alkali atoms. We present results of first principles electronic structure calculations of clusters that indicate that a cluster consisting of a Sc atom surrounded by 12 Na atoms forming a compact icosahedral structure has a spin magnetic moment of that is three times that of an isolated Sc atom. This unusual behavior is analyzed in terms of the filling of the supershells 1S, 1P,… controlled by the nature and size of the alkali atoms and the more localized Sc 3d orbitals that hybridize weakly with Na sp orbitals. It is shown that even larger magnetic moments could be attained by controlling the relative position of 1S, 1P, and 3d states. Indeed, our studies indicate large magnetic moment five times that of an isolated Sc atom in the and clusters, in which the 3d orbitals of Sc adopt a half-filled configuration, while the clusters are stabilized by filled , , and shells, the features making them as new magnetic superatoms.

J.U.R. and S.N.K. gratefully acknowledge support from the U.S. Department of the Army through an ARO MURI grant (Grant No. W911NF-06-1-0280). Part of the calculations was performed on the computational equipment of DGSCA UNAM at the supercomputer KanBalam. K.P. and P.S. gratefully acknowledge the use of the cluster computing facilities (http://cluster.hri.res.in) at the HRI.